Header list of 1u6v.pdb file
Complete list - 2 20 Bytes
HEADER VIRAL PROTEIN 02-AUG-04 1U6V
TITLE NMR STRUCTURE OF A V3 (IIIB ISOLATE) PEPTIDE BOUND TO 447-52D, A HUMAN
TITLE 2 HIV-1 NEUTRALIZING ANTIBODY
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: V3 PEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;
SOURCE 3 ORGANISM_TAXID: 11676;
SOURCE 4 STRAIN: IIIB ISOLATE;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21-GOLD(DE3)PLYSS;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PM104;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PM4-V3IIIB
KEYWDS BETA HAIRPIN, VIRAL PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR O.ROSEN,J.CHILL,M.SHARON,N.KESSLER,B.MESTER,S.ZOLLA-PAZNER,
AUTHOR 2 J.ANGLISTER
REVDAT 4 02-MAR-22 1U6V 1 REMARK
REVDAT 3 24-FEB-09 1U6V 1 VERSN
REVDAT 2 21-JUN-05 1U6V 1 JRNL
REVDAT 1 05-APR-05 1U6V 0
JRNL AUTH O.ROSEN,J.CHILL,M.SHARON,N.KESSLER,B.MESTER,S.ZOLLA-PAZNER,
JRNL AUTH 2 J.ANGLISTER
JRNL TITL INDUCED FIT IN HIV-NEUTRALIZING ANTIBODY COMPLEXES: EVIDENCE
JRNL TITL 2 FOR ALTERNATIVE CONFORMATIONS OF THE GP120 V3 LOOP AND THE
JRNL TITL 3 MOLECULAR BASIS FOR BROAD NEUTRALIZATION.
JRNL REF BIOCHEMISTRY V. 44 7250 2005
JRNL REFN ISSN 0006-2960
JRNL PMID 15882063
JRNL DOI 10.1021/BI047387T
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1, CNS 1.1
REMARK 3 AUTHORS : BRUNGER (CNS), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON 370
REMARK 3 RESTRAINTS, 21 DIHEDRAL ANGLES AND 5 HYDROGEN BONDS
REMARK 4
REMARK 4 1U6V COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 03-AUG-04.
REMARK 100 THE DEPOSITION ID IS D_1000023319.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 305
REMARK 210 PH : 5
REMARK 210 IONIC STRENGTH : 10MM ACETIC ACID
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5MM V3IIIB-447-52D COMPLEX, U
REMARK 210 -15N; PH 5, 10MM D-ACETIC ACID,
REMARK 210 0.02% NAN3; 5% D2O, 95% H2O;
REMARK 210 0.5MM V3IIIB-447-52D COMPLEX, U-
REMARK 210 15N-13C; PH 5, 10MM D-ACETIC
REMARK 210 ACID, 0.02% NAN3; 5% D2O, 95%
REMARK 210 H2O; 0.4MM V3IIIB-447-52D
REMARK 210 COMPLEX, U-15N-13C; PH 5, 10MM D-
REMARK 210 ACETIC ACID, 0.02% NAN3; 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; HNHA; 2D-NOESY
REMARK 210 AROMATIC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : DMX; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 3.0, NMRPIPE 2.1
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 2 PRO A 320 93.20 -60.45
REMARK 500 4 PRO A 320 93.23 -53.31
REMARK 500 5 PRO A 320 104.27 -54.32
REMARK 500 7 PRO A 320 98.16 -66.34
REMARK 500 8 PRO A 320 92.96 -53.69
REMARK 500 9 PRO A 320 95.21 -67.01
REMARK 500 10 PRO A 320 93.58 -67.55
REMARK 500 13 PRO A 320 106.28 -52.97
REMARK 500 16 PRO A 320 93.15 -67.65
REMARK 500 17 PRO A 320 96.90 -53.57
REMARK 500 19 PRO A 320 98.83 -53.57
REMARK 500 21 PRO A 320 101.52 -52.13
REMARK 500 25 PRO A 320 95.83 -67.16
REMARK 500 27 PRO A 320 103.70 -51.22
REMARK 500 28 PRO A 320 100.63 -52.02
REMARK 500 29 PRO A 320 92.65 -52.43
REMARK 500 30 PRO A 320 93.45 -52.04
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1U6U RELATED DB: PDB
REMARK 900 MINIMIZED AVERAGE STRUCTURE
DBREF 1U6V A 312 328 PDB 1U6V 1U6V 312 328
SEQRES 1 A 17 LYS SER ILE ARG ILE GLN ARG GLY PRO GLY ARG ALA PHE
SEQRES 2 A 17 VAL THR ILE GLY
SHEET 1 A 2 SER A 313 ILE A 316 0
SHEET 2 A 2 PHE A 324 ILE A 327 -1 O VAL A 325 N ARG A 315
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - 2 20 Bytes